P. Zhao, G. Shi

The International Conference on Computational & Experimental Engineering and Sciences, Vol.18, No.1, pp. 13-14, 2011, DOI:10.3970/icces.2011.018.013

Abstract The Poisson's ratios of a single layered graphene sheet and single-walled carbon nanotubes (SWCNTs) are computed using an improved equivalent structural mechanics model where the bond angle variations are modeled by the flexible connections of framed structures. The accuracy of the results given by the present model is evaluated by comparing the predicted results with the experimental data and the theoretical and computational results reported in the literature. It is shown that the Poisson's ratios given by the present computational model agree with the experimental data. The present result shows that the Poisson's ratios of More >

Kentaro Doi^1,2, Ikumi Onishi¹, Satoyuki Kawano^1,3

CMES-Computer Modeling in Engineering & Sciences, Vol.77, No.2, pp. 113-136, 2011, DOI:10.3970/cmes.2011.077.113

Abstract Hydrogen technologies are currently one of the most actively researched topics. A lot of researches have tied to enhance their energy conversion efficiencies. In the present study, numerical analyses have been carried out focusing on hydrogen-storage carbon materials which are expected to realize high gravimetric and volumetric capacities. In particular, dissociative adsorption processes of H₂ molecules above graphene surfaces have been investigated by ab initio molecular dynamics. The present results indicate that a steric graphene surface plays an important role in enhancing the charge transfer which induces dissociation of H₂ and adsorption of H atoms on the More >

G. Shi ¹, P. Zhao ¹

CMES-Computer Modeling in Engineering & Sciences, Vol.71, No.1, pp. 67-92, 2011, DOI:10.3970/cmes.2011.071.067

Abstract Based on molecular mechanics and the concept of flexible connection used in the flexibly connected frames, a new structural mechanics model, a 2-D frame composed of anisotropic beams and flexible connections, is proposed for the simulation of the static and dynamic flexural behavior of monolayer graphene. The equivalent beam representing the C-C bond in the new molecular structural mechanics (MSM) model has two salient features compared with other MSM models presented for the analysis of carbon nanotubes: one is that the flexible connections at the beam ends are used to account for the bond-angle variations… More >

P. Zhao¹, G. Shi^1,2

CMC-Computers, Materials & Continua, Vol.22, No.2, pp. 147-168, 2011, DOI:10.3970/cmc.2011.022.147

Abstract The Poisson ratio is a very important mechanical parameter for both single-walled carbon nanotubes (SWCNTs) and graphene. But, the Poisson ratios of SWCNTs and graphene can not be determined by the direct measurement on the nanoscale specimen, and Poisson ratios of SWCNTs and graphene predicted by different models vary in a huge range. An improved molecular structural mechanics model, where the bond angle variations are modeled by the flexible connections of framed structures, is employed in this paper to predict the Poisson ratios of SWCNTs and monolayer graphene sheets. The present results indicate that the… More >

Y. Inoue¹, R. Kobayashi¹, S. Ogata¹, T. Gotoh¹

CMES-Computer Modeling in Engineering & Sciences, Vol.63, No.2, pp. 137-162, 2010, DOI:10.3970/cmes.2010.063.137

Abstract Vibration of a single graphene and a pair of graphenes at micro meter scale induced by air flow is numerically simulated and examined by using a hybrid computational method starting from a microscopic level of description for the graphene. In order to bridge a huge gap in spatial and time scales in their motions, the carbon atoms of the graphene are represented by a small number of coarse grained particles, the fluid motion is described by the lattice Boltzmann equation and the momentum exchange at the boundary is treated by the time averaged immersed boundary… More >

J. Ghanbari¹, R. Naghdabadi^1,2

CMC-Computers, Materials & Continua, Vol.10, No.1, pp. 41-64, 2009, DOI:10.3970/cmc.2009.010.041

Abstract Continuum-based modeling of nanostructures is an efficient and suitable method to study the behavior of these structures when the deformation can be considered homogeneous. This paper is concerned about multiscale nonlinear tensorial constitutive modeling of carbon nanostructures based on the interatomic potentials. The proposed constitutive model is a tensorial equation relating the second Piola-Kirchhoff stress tensor to Green-Lagrange strain tensor. For carbon nanotubes, some modifications are made on the planar representative volume element (RVE) to account for the curved atomic structure resulting a non-planar RVE. Using the proposed constitutive model, the elastic behavior of the More >